Geometry & MOs

Info

ID:	433617
PubChem CID:	135173757
Reduced:	ClN7C41H44 (1)
Stoich.:	AB7C41D44 (1)
Weight, g/mol:	431.07639
ΔH_f, kcal/mol:	143.21
Dipole, Da:	8.45
IP(EA), eV:	-8.31(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-2-chloro-N-[1-[3-[(Z)-prop-1-enyl]-5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]ethenyl]aniline

Drug info:

PubChemData

Smile

C/C=C\C1=C(N=CC(=C1)CN2CCCC2)C(=C)NC3=CC=CC(=C3Cl)C4=C(C(=CC=C4)NC5=NC=CC6=CC(=CN=C65)CN7CCCC7)C

DOS

IR

Vibrations